4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

• ChemBase编号: 197268
• 分子式: C21H19NO6
• 平均质量: 381.37866
• 单一同位素质量: 381.12123733
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OCc1ccccc1)C)C
• Canonical SMILES: O=C(OCc1ccccc1)NCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H19NO6/c1-13-8-16-20(14(2)10-18(23)27-16)17(9-13)28-19(24)11-22-21(25)26-12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3,(H,22,25)
• InChIKey: PNXMVIOQICLRAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate
• IUPAC传统名: 4,7-dimethyl-2-oxochromen-5-yl 2-{[(benzyloxy)carbonyl]amino}acetate

登记号

• PubChem SID: 164253178
• PubChem CID: 1750769

理论计算性质

• Acid pKa: 13.000986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4419177
• LogD (pH = 7.4): 3.4419167
• Log P: 3.4419177
• 摩尔折射率: 101.0439 cm^3
• 极化性: 38.939568 Å^3
• 极化表面积: 90.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds